3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one

C18H16BrF2N5O2 — CID 21089201

IUPAC3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1ncc(Cn2c(C)nc(OCc3ccc(F)cc3F)c(Br)c2=O)c(N)n1
InChIInChI=1S/C18H16BrF2N5O2/c1-9-23-6-12(16(22)24-9)7-26-10(2)25-17(15(19)18(26)27)28-8-11-3-4-13(20)5-14(11)21/h3-6H,7-8H2,1-2H3,(H2,22,23,24)
InChIKeyUDAAHVASRHKOIQ-UHFFFAOYSA-N
MW452.26 g/mol
LogP2.90
Rot. Bonds5

About 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one

3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (PubChem CID 21089201) has the molecular formula C18H16BrF2N5O2 and a molecular weight of 452.26 g/mol. Its IUPAC name is 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
PubChem CID21089201
Molecular FormulaC18H16BrF2N5O2
Molecular Weight452.26 g/mol
Exact Mass451.05
IUPAC Name3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1ncc(Cn2c(C)nc(OCc3ccc(F)cc3F)c(Br)c2=O)c(N)n1
InChIInChI=1S/C18H16BrF2N5O2/c1-9-23-6-12(16(22)24-9)7-26-10(2)25-17(15(19)18(26)27)28-8-11-3-4-13(20)5-14(11)21/h3-6H,7-8H2,1-2H3,(H2,22,23,24)
InChIKeyUDAAHVASRHKOIQ-UHFFFAOYSA-N
XLogP2.90
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.26
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-bromo-3-[[4-(bromomethyl)phenyl]methyl]-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089609
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one
CID 21089678
1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one;hydrochloride
CID 22050766
4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 21089424
3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide
CID 21089260
3-(5-amino-2-fluorophenyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;hydrochloride
CID 21089222
(E)-4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-methylbut-2-enamide
CID 21089101
methyl 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoate
CID 90941559
4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-bis(2-hydroxyethyl)benzamide
CID 21089422
N-(2-aminoethyl)-3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide
CID 21090237
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrimidin-4-one
CID 21089673
5-bromo-3-(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089575

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (CID 21089201) is 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is Cc1ncc(Cn2c(C)nc(OCc3ccc(F)cc3F)c(Br)c2=O)c(N)n1.
What is the InChIKey of 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The InChIKey is UDAAHVASRHKOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF2N5O2/c1-9-23-6-12(16(22)24-9)7-26-10(2)25-17(15(19)18(26)27)28-8-11-3-4-13(20)5-14(11)21/h3-6H,7-8H2,1-2H3,(H2,22,23,24).
What are the key properties of 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one has a molecular weight of 452.26 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).